Latinone
PubChem CID: 10021410
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| Compound Synonyms | latinone, 79157-36-1, 7-hydroxy-3,6-dimethoxy-9-phenylphenanthrene-1,4-dione, starbld0000931, CHEMBL453557, EDA15736, HY-N7326, AKOS040762946, DA-54809, CS-0113317 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CC(C1CCCCC1)C1CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CC=O)ccC6=O))cccOC))ccc6cc%10)cccccc6)))))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CC(C1CCCCC1)C1CCCCC12 |
| Classyfire Subclass | Phenylnaphthalenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-hydroxy-3,6-dimethoxy-9-phenylphenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H16O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1cc(-c1ccccc1)c1ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAAZBXYZFBGWND-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -6.206 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.102 |
| Synonyms | latinone |
| Esol Class | Moderately soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, cO, cOC |
| Compound Name | Latinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.910381518518518 |
| Inchi | InChI=1S/C22H16O5/c1-26-19-10-15-14(9-18(19)24)13(12-6-4-3-5-7-12)8-16-17(23)11-20(27-2)22(25)21(15)16/h3-11,24H,1-2H3 |
| Smiles | COC1=CC(=O)C2=C(C1=O)C3=CC(=C(C=C3C(=C2)C4=CC=CC=C4)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9788185042114